Related papers: Semiconductor Physics: A Density Functional Journe…

The crucial step in density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) is to decide whether the density produced by the density functional for a specific calculation is erroneous and hence should be replaced by, in this…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Density functional theory (DFT) plays a pivotal role for the chemical and materials science due to its relatively high predictive power, applicability, versatility and computational efficiency. We review recent progress in machine learning…

We argue that the success of DFT can be understood in terms of a semiclassical expansion around a very specific limit. This limit was identified long ago by Lieb and Simon for the total electronic energy of a system. This is a universal…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

With the advent of new synthesis and large-scale production technologies, nanostructured gas-adsorbent materials (GAM) like carbon nanocomposites and metal-organic frameworks are becoming increasingly more influential in our everyday lives.…

Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…

In this chapter, we describe three related studies of the universal physics of two-component unitary Fermi gases with resonant short-ranged interactions. First we discuss an ab initio auxiliary field quantum Monte Carlo technique for…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but merely by the requirement that density…

Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…

The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…

Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…

Deep-learning density functional theory (DFT) shows great promise to significantly accelerate material discovery and potentially revolutionize materials research. However, current research in this field primarily relies on data-driven…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

The development of semilocal models for the kinetic energy density (KED) is an important topic in density functional theory (DFT). This is especially true for subsystem DFT, where these models are necessary to construct the required…

The response of a one-dimensional fermion system is investigated using Density Functional Theory (DFT) within the Local Density Approximation (LDA), and compared with exact results. It is shown that DFT-LDA reproduces surprisingly well some…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…

The frequency-dependent response of a one-dimensional fermion system is investigated using Current Density Functional Theory (CDFT) within the local approximation (LDA). DFT-LDA, and in particular CDFT-LDA, reproduces very well the…